REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/126 - QDB Compounds

QsarDB Repository

Enoch, S.J.; Cronin, M.T.D.; Schultz, T.W.; Madden, J.C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 7, 1225–1232.

138 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mol)] i

ID Name pIGC50 Details
1 4-hydroxyphenylacetic acid -1.5 View
2 3-hydroxybenzyl alcohol -1.04 View
3 4-Hydroxybenzoic acid -1.02 View
4 3-hydroxy-4-methoxybenzyl alcohol -0.99 View
5 4-hydroxy-3-methoxybenzylamine -0.97 View
6 4-hydroxyphenethyl alcohol -0.83 View
7 3-hydroxybenzoic acid -0.81 View
8 4-hydroxybenzamide -0.78 View
9 4-hydroxy-3-methoxybenzyl alcohol -0.7 View
10 2,6-dimethoxyphenol -0.6 View
11 2,4,6-tris(dimethylaminomethyl)phenol -0.52 View
12 salicylic acid -0.51 View
13 2-methoxyphenol -0.51 View
14 5-methylbenzene-1,3-diol -0.39 View
15 2-(4-hydroxyphenyl)acetonitrile -0.38 View
16 1-(3-hydroxyphenyl)ethanone -0.38 View
17 2-ethoxyphenol -0.36 View
18 1-(4-hydroxyphenyl)ethanone -0.3 View
19 3-ethoxy-4-methoxyphenol -0.3 View
20 2-methylphenol -0.3 View
21 2-hydroxybenzamide -0.24 View
22 phenol -0.21 View
23 4-methylphenol -0.18 View
24 4-hydroxy-3-methoxyphenethyl alcohol -0.18 View
25 N-(3-hydroxyphenyl)acetamide -0.16 View
26 3-hydroxy-4-methoxybenzaldehyde -0.14 View
27 1-(4-hydroxy-3-methoxyphenyl)ethanone -0.12 View
28 3,5-dimethoxyphenol -0.09 View
29 2-hydroxyethyl salicylate -0.08 View
30 3-methylphenol -0.06 View
31 methyl-3-hydroxybenzoate -0.05 View
32 4-hydroxy-3-methoxybenzaldehyde -0.03 View
33 4-hydroxy-3-methoxybenzonitrile -0.03 View
34 3-ethoxy-4-hydroxybenzaldehyde 0.02 View
35 4-fluorophenol 0.02 View
36 2-cyanophenol 0.03 View
37 5-fluoro-2-hydroxyacetophenone 0.04 View
38 2,4-dimethylphenol 0.07 View
39 2-tert-butyl-4,6-dimethylphenol 0.08 View
40 2,5-dimethylphenol 0.08 View
41 methyl-4-hydroxybenzoate 0.08 View
42 3,5-dimethylphenol 0.11 View
43 3'-hydroxypropiophenone 0.12 View
44 2,3-dimethylphenol 0.12 View
45 3,4-dimethylphenol 0.12 View
46 2-ethylphenol 0.16 View
47 syringaldehyde 0.17 View
48 salicylhydrazide 0.18 View
49 2-chlorophenol 0.18 View
50 4-hydroxy-2-methylacetophenone 0.19 View
51 4-ethylphenol 0.21 View
52 3-ethylphenol 0.23 View
53 salicylaldoxime 0.25 View
54 2,3,6-trimethylphenol 0.28 View
55 2,4,6-trimethylphenol 0.28 View
56 2-hydroxy-5-methylacetophenone 0.31 View
57 2-bromophenol 0.33 View
58 5-bromo-2-hydroxybenzyl alcohol 0.34 View
59 2,3,5-trimethylphenol 0.36 View
60 2-hydroxy-3-methoxybenzaldehyde 0.38 View
61 salicylhydroxamic acid 0.38 View
62 2-chloro-5-methylphenol 0.39 View
63 2-methoxy-4-prop-2-enylphenol 0.42 View
64 2-hydroxybenzaldehyde 0.42 View
65 2,6-difluorophenol 0.47 View
66 ethyl-3-hydroxybenzoate 0.48 View
67 4-cyanophenol 0.52 View
68 4-propyloxyphenol 0.52 View
69 4-chlorophenol 0.55 View
70 ethyl-4-hydroxybenzoate 0.57 View
71 5-methyl-2-nitrophenol 0.59 View
72 2-bromo-4-methylphenol 0.6 View
73 2,4-difluorophenol 0.6 View
74 3-isopropylphenol 0.61 View
75 5-bromovanillin 0.62 View
76 alpha,alpha,alpha-trifluoro-p-cresol 0.62 View
77 methyl-4-methoxysalicylate 0.62 View
78 4-bromophenol 0.68 View
79 2-chloro-4,5-dimethylphenol 0.69 View
80 4-butoxyphenol 0.7 View
81 4-chloro-2-methylphenol 0.7 View
82 3-tert-butylphenol 0.73 View
83 2,6-dichlorophenol 0.74 View
84 2-methoxy-4-propenylphenol 0.75 View
85 3-chloro-5-methoxyphenol 0.76 View
86 4-chloro-3-methylphenol 0.8 View
87 2-isopropylphenol 0.8 View
88 2,6-dichloro-4-fluorophenol 0.8 View
89 4-iodophenol 0.85 View
90 2,2'-biphenol 0.88 View
91 4-tert-butylphenol 0.91 View
92 3,4,5-trimethylphenol 0.93 View
93 2,2',4,4'-tetrahydroxybenzophenone 0.96 View
94 4-sec-butylphenol 0.98 View
95 3-hydroxydiphenylamine 1.01 View
96 4-hydroxybenzophenone 1.02 View
97 2,4-dichlorophenol 1.04 View
98 2,4,6-tribromoresorcinol 1.06 View
99 1-(4-hydroxyphenyl)-2-phenylethanone 1.07 View
100 4-chloro-3-ethylphenol 1.08 View
101 2-phenylphenol 1.09 View
102 2,5-dichlorophenol 1.13 View
103 3-chloro-4-fluorophenol 1.13 View
104 3-bromophenol 1.15 View
105 6-tert-butyl-2,4-dimethylphenol 1.16 View
106 4-chloro-3,5-dimethylphenol 1.2 View
107 2-hydroxybenzophenone 1.23 View
108 4-tert-pentylphenol 1.23 View
109 4-bromo-3,5-dimethylphenol 1.27 View
110 4-bromo-6-chloro-o-cresol 1.28 View
111 p-cyclopentylphenol 1.29 View
112 2-tert-butylphenol 1.3 View
113 2-tert-butyl-4-methylphenol 1.3 View
114 2-hydroxydiphenylmethane 1.31 View
115 butyl-4-hydroxybenzoate 1.33 View
116 3-phenylphenol 1.35 View
117 4-pentoxyphenol 1.36 View
118 2,4-dibromophenol 1.4 View
119 2,4,6-trichlorophenol 1.41 View
120 2-hydroxy-4-methoxybenzophenone 1.42 View
121 isoamyl-4-hydroxybenzoate 1.48 View
122 3,5-dichlorosalicylaldehyde 1.55 View
123 4-cyclohexylphenol 1.56 View
124 3,5-dichlorophenol 1.57 View
125 3,5-di-tert-butylphenol 1.64 View
126 3,5-dibromosalicylaldehyde 1.64 View
127 3,4-dichlorophenol 1.75 View
128 4-bromo-2,6-dichlorophenol 1.78 View
129 2,6-ditert-butyl-4-methylphenol 1.8 View
130 4-chloro-2-isopropyl-5-methylphenol 1.85 View
131 2,4,6-tribromophenol 2.03 View
132 4-heptyloxyphenol 2.03 View
133 4-tert-octylphenol 2.1 View
134 4-(4-bromophenyl)phenol 2.31 View
135 3,5-diiodosalicylaldehyde 2.34 View
136 2,3,5-trichlorophenol 2.37 View
137 4-nonylphenol 2.47 View
138 nonyl-4-hydroxybenzoate 2.63 View

Bibliography

  1. Enoch, S. J.; Cronin, M. T. D.; Schultz, T. W.; Madden, J. C. An evaluation of global QSAR models for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2008, 71, 1225–1232. http://dx.doi.org/10.1016/j.chemosphere.2007.12.011